Convolution

examples/convolution.ipynb

@@ -0,0 +1,144 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "f42e34d0",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import numpy as np\n",
+    "\n",
+    "from easydynamics.sample_model import DeltaFunction, Gaussian, Lorentzian, SampleModel, DampedHarmonicOscillator\n",
+    "from easydynamics.utils import convolution \n",
+    "from easydynamics.utils import _detailed_balance_factor as detailed_balance_factor\n",
+    "\n",
+    "import matplotlib.pyplot as plt"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "600c0850",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Standard example of convolution of a sample model with a resolution model\n",
+    "sample_model=SampleModel(name='sample_model')\n",
+    "gaussian=Gaussian(name='Gaussian',width=0.5,area=1)\n",
+    "dho = DampedHarmonicOscillator(name='DHO',center=1.0,width=0.3,area=2.0)\n",
+    "lorentzian = Lorentzian(name='Lorentzian',center=-1.0,width=0.2,area=1.0)\n",
+    "delta = DeltaFunction(name='Delta',center=0.4,area=0.5)\n",
+    "sample_model.add_component(gaussian)\n",
+    "sample_model.add_component(dho)\n",
+    "sample_model.add_component(lorentzian)\n",
+    "sample_model.add_component(delta)\n",
+    "\n",
+    "resolution_model = SampleModel(name='resolution_model')\n",
+    "resolution_gaussian=Gaussian(name='Resolution Gaussian',width=0.2,area=0.8)\n",
+    "resolution_lorentzian = Lorentzian(name='Resolution Lorentzian',width=0.2,area=0.2)\n",
+    "resolution_model.add_component(resolution_gaussian)\n",
+    "resolution_model.add_component(resolution_lorentzian)\n",
+    "\n",
+    "energy=np.linspace(-2, 2, 100)\n",
+    "\n",
+    "\n",
+    "y = convolution(sample_model=sample_model,\n",
+    "                resolution_model=resolution_model,\n",
+    "                energy=energy,\n",
+    "                )\n",
+    "\n",
+    "plt.plot(energy, y, label='Convoluted Model')\n",
+    "plt.xlabel('Energy (meV)')\n",
+    "plt.ylabel('Intensity (arb. units)')\n",
+    "plt.title('Convolution of Sample Model with Resolution Model')\n",
+    "\n",
+    "plt.plot(energy, sample_model.evaluate(energy), label='Sample Model', linestyle='--')\n",
+    "plt.plot(energy, resolution_model.evaluate(energy), label='Resolution Model', linestyle=':')\n",
+    "\n",
+    "\n",
+    "plt.legend()\n",
+    "# set the limit on the y axis\n",
+    "plt.ylim(0,6)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "fede1a58",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Use some of the extra settings for the numerical convolution\n",
+    "sample_model=SampleModel(name='sample_model')\n",
+    "gaussian=Gaussian(name='Gaussian',width=0.5,area=1)\n",
+    "dho = DampedHarmonicOscillator(name='DHO',center=1.0,width=0.3,area=2.0)\n",
+    "lorentzian = Lorentzian(name='Lorentzian',center=-1.0,width=0.2,area=1.0)\n",
+    "delta = DeltaFunction(name='Delta',center=0.4,area=0.5)\n",
+    "sample_model.add_component(gaussian)\n",
+    "sample_model.add_component(dho)\n",
+    "sample_model.add_component(lorentzian)\n",
+    "\n",
+    "resolution_model = SampleModel(name='resolution_model')\n",
+    "resolution_gaussian=Gaussian(name='Resolution Gaussian',width=0.2,area=0.8)\n",
+    "resolution_lorentzian = Lorentzian(name='Resolution Lorentzian',width=0.2,area=0.2)\n",
+    "resolution_model.add_component(resolution_gaussian)\n",
+    "resolution_model.add_component(resolution_lorentzian)\n",
+    "\n",
+    "energy=np.linspace(-2, 2, 100)\n",
+    "\n",
+    "\n",
+    "temperature = 15.0  # Temperature in Kelvin\n",
+    "offset = 0.3\n",
+    "upsample_factor = 5\n",
+    "extension_factor = 0.2\n",
+    "\n",
+    "plt.xlabel('Energy (meV)')\n",
+    "plt.ylabel('Intensity (arb. units)')\n",
+    "\n",
+    "y = convolution(sample_model=sample_model,\n",
+    "                resolution_model=resolution_model,\n",
+    "                energy=energy,\n",
+    "                offset=offset,\n",
+    "                method=\"auto\",\n",
+    "                upsample_factor=upsample_factor,\n",
+    "                extension_factor=extension_factor,\n",
+    "                temperature=temperature,\n",
+    "                normalize_detailed_balance=True,\n",
+    "                )\n",
+    "\n",
+    "plt.plot(energy, y, label='Convoluted Model')\n",
+    "\n",
+    "plt.plot(energy, sample_model.evaluate(energy-offset)*detailed_balance_factor(energy-offset, temperature), label='Sample Model with DB', linestyle='--')\n",
+    "\n",
+    "plt.plot(energy, resolution_model.evaluate(energy   ), label='Resolution Model', linestyle=':')\n",
+    "plt.title('Convolution of Sample Model with Resolution Model with detailed balancing')\n",
+    "\n",
+    "plt.legend()\n",
+    "plt.ylim(0,2.5)\n",
+    "\n"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "newdynamics",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.11.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

src/easydynamics/sample_model/__init__.py

@@ -6,6 +6,7 @@
     Polynomial,
     Voigt,
 )
+from .sample_model import SampleModel
 
 __all__ = [
     "SampleModel",